Thermoelectric properties of semimetals

Abstract

Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them attractive for thermoelectric applications. Semimetals generally demonstrate smaller Seebeck coefficient values due to lack of an energy bandgap. However, when there is a large asymmetry in their electron and hole effective masses, semimetals could have large Seebeck coefficient values. In this work, we study the band structure of a class of 18 semimetals using first principles calculations and calculate their Seebeck coefficient using the linearized Boltzmann equation within the constant relaxation time approximation. We conclude, despite the absence of the band gap, that some semimetals are good thermoelectrics with Seebeck coefficient values reaching up to 200 $\mu$V/K. We analyze the metrics often used to describe thermoelectric properties of materials, and show that the effective mass ratio is a key parameter resulting in high Seebeck coefficient values in semimetals.

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• Thermoelectric calculations of ring-shaped bands in two-dimensional Bi${}_2$Te${}_3$, Bi${}_2$Se${}_3$ and Sb${}_2$Te${}_3$: a comparison of simple scattering approximations
• Large enhancement of thermopower at low magnetic field in compensated semimetals
• Transverse thermoelectric conversion in the mixed-dimensional semimetal WSi${}_2$
• Thermoelectric response of nodal-line semimetals: probe of the Fermi surface topology
• Thermoelectric properties in semimetals with inelastic electron-hole scattering
• Possible instabilities in quadratic and cubic nodal line fermion systems with correlated interactions
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• Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level